LAMMPS (24 Dec 2020)
  using 1 OpenMP thread(s) per MPI task
# LJ test of msst shock dynamics

# Energy in eV, time in ps, distance in angstroms.
units		metal
boundary        p p p

atom_style	atomic
timestep        1e-03

lattice		fcc 5.3589
Lattice spacing in x,y,z = 5.3589000 5.3589000 5.3589000

## Specify the box as a given number of unit cells.
region		box1 block 0 18 0 18 0 18 units lattice

## Instantiate the system.
create_box	1 box1
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (96.460200 96.460200 96.460200)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region box1
Created 23328 atoms
  create_atoms CPU = 0.012 seconds

mass		1 40.00

# Initial velocities correspond to around 300K.
velocity   all create 600.0 9999

pair_style	lj/cut  10
pair_coeff	1 1 0.01032 3.405

timestep 2e-3

# Equilibrate the system
fix	      2 all nve
thermo		10

run		100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 17.85 | 17.85 | 17.85 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          600   -1943.9014            0   -134.75058    992.06384 
      10    586.44651   -1917.3971            0   -149.11346      1306.17 
      20    539.94305    -1778.786            0   -150.72199    2492.7873 
      30    449.49509   -1506.4706            0   -151.12989    4667.6248 
      40    331.86049   -1151.7344            0   -151.09164     7379.764 
      50    258.27083    -929.8024            0   -151.05092     9103.558 
      60     256.1869   -923.58742            0    -151.1195    9252.9158 
      70    281.76061   -1000.7367            0    -151.1576    8739.2518 
      80    300.28534    -1056.589            0   -151.15321    8324.8812 
      90    305.83368   -1073.3097            0   -151.14426    8175.2478 
     100    304.06857   -1067.9843            0   -151.14112     8191.234 
Loop time of 8.29437 on 1 procs for 100 steps with 23328 atoms

Performance: 2.083 ns/day, 11.520 hours/ns, 12.056 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9896     | 7.9896     | 7.9896     |   0.0 | 96.33
Neigh   | 0.13503    | 0.13503    | 0.13503    |   0.0 |  1.63
Comm    | 0.053102   | 0.053102   | 0.053102   |   0.0 |  0.64
Output  | 0.0035691  | 0.0035691  | 0.0035691  |   0.0 |  0.04
Modify  | 0.091417   | 0.091417   | 0.091417   |   0.0 |  1.10
Other   |            | 0.02167    |            |       |  0.26

Nlocal:        23328.0 ave       23328 max       23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        22235.0 ave       22235 max       22235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2183715
Ave neighs/atom = 93.609182
Neighbor list builds = 1
Dangerous builds = 0
unfix		 2

# MSST fix
fix		msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
MSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) = 200
  Shock velocity = 28
  Artificial viscosity (units of mass/length/time) = 300
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step

variable dhug equal f_msst[1]
variable dray equal f_msst[2]
variable lgr_vel equal f_msst[3]
variable lgr_pos equal f_msst[4]

thermo_style custom step temp ke pe lx ly lz pxx pyy pzz econserve 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst

#dump		id all atom 50 dump.msst

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

run	        100
Fix MSST v0 = 897520.7
Fix MSST p0 = 8106.7886
Fix MSST e0 = -151.14112
Fix MSST initial strain rate of -0.032011238 established by reducing temperature by factor of 0.01
Per MPI rank memory allocation (min/avg/max) = 18.98 | 18.98 | 18.98 Mbytes
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz Econserve v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 
     100    301.02788    907.67474   -1067.9843      96.4602      96.4602      96.4602    8242.1214    8202.9779    8095.8693   -151.14112    1.5203428   -10.919311            0            0    9.1684318 
     110    297.71411    897.68288   -1054.6195      96.4602      96.4602    96.399397    8347.6253    8303.7121    8220.7572   -151.20299     1.439058    28.652258  0.017649501  -0.55980494    5.7336721 
     120    295.64308    891.43821   -1045.1008      96.4602      96.4602    96.340496    8431.6742    8379.2441    8331.5304   -151.28174    1.3655893    56.776734  0.034747125    -1.119263    2.3808018 
     130    296.02228     892.5816   -1043.0623      96.4602      96.4602    96.283468    8456.2492    8412.6368    8392.5853   -151.35912    1.2945465    37.811981   0.05130089   -1.6783851  -0.87840575 
     140    298.19024    899.11855   -1046.5151      96.4602      96.4602    96.228236    8430.5151    8415.6802    8414.2537   -151.42965    1.2243399    -18.01985  0.067333442   -2.2371818   -4.0330712 
     150    300.86421    907.18122   -1051.6141      96.4602      96.4602    96.174681    8399.4697    8396.2236    8420.9004   -151.51534    1.1598278     -86.5197  0.082879112   -2.7956634   -7.0824881 
     160    303.34119    914.64996   -1056.2049      96.4602      96.4602    96.122673    8388.3438    8360.5024     8428.751   -151.58881    1.0977647   -151.64553  0.097975827    -3.353839   -10.033902 
     170    304.87769    919.28288   -1058.0632      96.4602      96.4602    96.072088    8408.8694    8333.4337    8449.5665   -151.67812     1.044322   -201.80899   0.11265931   -3.9117174   -12.897768 
     180       304.99    919.62151   -1055.6732      96.4602      96.4602    96.022824    8461.5542    8343.1436    8484.9824   -151.73733   0.99203387   -235.51793   0.12695926   -4.4693063   -15.685622 
     190     305.1148    919.99782   -1053.3767      96.4602      96.4602      95.9748    8498.7562    8371.4217    8514.4473   -151.78288   0.93937416   -273.43964    0.1408996   -5.0266132   -18.403999 
     200    306.45829     924.0488   -1054.8236      96.4602      96.4602    95.927931    8488.9509    8385.2408    8529.6443   -151.82991   0.88654815   -324.00777   0.15450451    -5.583645   -21.055149 
Loop time of 13.2508 on 1 procs for 100 steps with 23328 atoms

Performance: 1.304 ns/day, 18.404 hours/ns, 7.547 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.716     | 11.716     | 11.716     |   0.0 | 88.41
Neigh   | 0.26843    | 0.26843    | 0.26843    |   0.0 |  2.03
Comm    | 0.056694   | 0.056694   | 0.056694   |   0.0 |  0.43
Output  | 0.029758   | 0.029758   | 0.029758   |   0.0 |  0.22
Modify  | 1.1599     | 1.1599     | 1.1599     |   0.0 |  8.75
Other   |            | 0.02035    |            |       |  0.15

Nlocal:        23328.0 ave       23328 max       23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        22205.0 ave       22205 max       22205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2183494
Ave neighs/atom = 93.599709
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:22
